Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement

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A p-T phase diagram of graphene nanoribbons (GNRs) terminated by hydrogen atoms is established based on first-principles calculations, where the stable phase at standard conditions (25 degrees C and 1 bar) is found to be a zigzag GNR (zzGNR). The stability of this new GNR is understood based on an electron-counting model, which predicts semiconducting nonmagnetic zzGNRs. Quantum confinement of Dirac fermions in the stable zzGNRs is found to be qualitatively different from that in ordinary semiconductors. Bifurcation of the band gap is predicted to take place, leading to the formation of polymorphs with distinct band gaps but equal thermodynamic stability. A tight-binding model analysis reveals the role of edge symmetry on the band-gap bifurcation.
Publisher
AMER PHYSICAL SOC
Issue Date
2012-05
Language
English
Article Type
Article
Keywords

CARBON NANOTUBES; SEMICONDUCTORS; FABRICATION; STABILITY; ZIGZAG; EDGES

Citation

PHYSICAL REVIEW B, v.85, no.19

ISSN
1098-0121
DOI
10.1103/PhysRevB.85.195464
URI
http://hdl.handle.net/10203/103561
Appears in Collection
NT-Journal Papers(저널논문)
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